Information card for entry 7056842

Structure parameters

• Common name: Oxadiazaborinium
• Chemical name: '1,1-difluoro-3-(p-tolyl)-1H-pyrido[1,2-C][1,3,5,2] oxadiazaborinin-9-ium-1-uide'
• Formula: C13 H11 B F2 N2 O
• Calculated formula: C13 H11 B F2 N2 O
• SMILES: F[B]1(F)[n]2ccccc2N=C(O1)c1ccc(C)cc1
• Title of publication: 1,1-Difluoro-3-aryl(heteroaryl)-1H-pyrido[1,2-c][1,3,5,2]oxadiazaborinin-9-ium-1-uides: synthesis; structure; and photophysical, electrochemical, and BSA-binding studies
• Authors of publication: Bonacorso, Helio G.; Calheiro, Tainara P.; Iglesias, Bernardo A.; Acunha, Thiago V.; Franceschini, Steffany Z.; Ketzer, Alex; Meyer, Alexandre R.; Rodrigues, Letícia V.; Nogara, Pablo A.; Rocha, João B. T.; Zanatta, Nilo; Martins, Marcos A. P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1913
• a: 10.662 ± 0.005 Å
• b: 9.759 ± 0.005 Å
• c: 12.764 ± 0.006 Å
• α: 90°
• β: 113.318 ± 0.016°
• γ: 90°
• Cell volume: 1219.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No